(3-cyclopentylpropyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 370512
• 分子式: C18H33N3O3S
• 平均质量: 371.53792
• 单一同位素质量: 371.22426293
• SMILES: c1(n(c(cn1)CN(CCCC1CCCC1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CCCC1CCCC1)C
• InChI: InChI=1S/C18H33N3O3S/c1-4-25(22,23)18-19-14-17(21(18)12-13-24-3)15-20(2)11-7-10-16-8-5-6-9-16/h14,16H,4-13,15H2,1-3H3
• InChIKey: ZQCHZPKXISBISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-cyclopentylpropyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (3-cyclopentylpropyl)({[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: (3-cyclopentylpropyl){[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.792175
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2904654
• LogD (pH = 7.4): 2.3455932
• Log P: 2.4073281
• 摩尔折射率: 101.9387 cm^3
• 极化性: 40.338097 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9